EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	57DQA39DO2
EPA CompTox	DTXSID0045250

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

57DQA39DO2

EPA CompTox

DTXSID0045250


InChI Key	ORRZGUBHBVWWOP-UHFFFAOYSA-N
Smiles	CCC1(C)CC(=O)NC(=O)C1
InChI	InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)

InChI Key

ORRZGUBHBVWWOP-UHFFFAOYSA-N

Smiles

CCC1(C)CC(=O)NC(=O)C1

InChI

InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)

Property Name	Value
Molecular Formula	C8H13N1O2
Molecular Weight	155.09
AlogP	1.68
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.66
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H13N1O2

Molecular Weight

155.09

AlogP

1.68

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.66

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	64-65-3
NORMAN SUSDAT
FDA SRS	57DQA39DO2
PubChem	2310
ChemSpider	2220.0

Resources

Reference

CAS NUMBER

64-65-3

NORMAN SUSDAT

FDA SRS

57DQA39DO2

PubChem

2310

ChemSpider

2220.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BEMEGRIDE

Structure

Physicochemical Descriptors

Cross References